(R)-N-((1-(6-(benzylamino)pyrimidin-4-yl)-3-hydroxypiperidin-3-yl)methyl)-4-((4,4-dimethylpiperidin-1-yl)methyl)-2-hydroxybenzamide

ID: ALA5279050

Max Phase: Preclinical

Molecular Formula: C32H42N6O3

Molecular Weight: 558.73

Names and Identifiers

Canonical SMILES:  CC1(C)CCN(Cc2ccc(C(=O)NC[C@]3(O)CCCN(c4cc(NCc5ccccc5)ncn4)C3)c(O)c2)CC1

Standard InChI:  InChI=1S/C32H42N6O3/c1-31(2)12-15-37(16-13-31)20-25-9-10-26(27(39)17-25)30(40)34-21-32(41)11-6-14-38(22-32)29-18-28(35-23-36-29)33-19-24-7-4-3-5-8-24/h3-5,7-10,17-18,23,39,41H,6,11-16,19-22H2,1-2H3,(H,34,40)(H,33,35,36)/t32-/m1/s1

Standard InChI Key:  PWYRDVXYAOGDNK-JGCGQSQUSA-N

Molfile:  

 
     RDKit          2D

 41 45  0  0  0  0  0  0  0  0999 V2000
   -6.1271    0.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3020    0.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7146    1.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4410    0.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4421   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7274   -0.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0109   -0.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0137    0.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7291    1.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2957   -0.4369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3009    1.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1570   -0.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8711   -0.0249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8711    0.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5810    1.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3009   -0.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5863   -0.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151    0.8103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3040    2.0451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4089    2.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1249    2.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1238    1.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8357    0.8156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5511    1.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5500    2.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335    2.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8369   -0.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1207   -0.4185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1203   -1.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8354   -1.6560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5522   -1.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5491   -0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2681   -1.6491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9812   -1.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6971   -1.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6979   -2.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4130   -2.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1270   -2.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1215   -1.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4059   -1.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1187    2.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
  8 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  2  1  0
  2 16  1  0
 13 17  1  0
 16 17  1  0
 11 18  2  0
 11 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 21 26  1  0
 25 26  1  0
 23 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 35  1  0
 21 41  1  1
M  END

Alternative Forms

1. Parent:

   

   ALA5279050

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 558.73

Molecular Weight (Monoisotopic): 558.3318

AlogP: 4.18

#Rotatable Bonds: 9

Polar Surface Area: 113.85

Molecular Species: BASE

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.59

CX Basic pKa: 9.10

CX LogP: 3.80

CX LogD: 3.50

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.31

Np Likeness Score: -0.86

References

1. Xu P, Ge R..  (2022)  Roles and drug development of METTL3 (methyltransferase-like 3) in anti-tumor therapy.,  230  [PMID:35063732] [10.1016/j.ejmech.2022.114118]

Source

Source(1):

• Scientific Literature